(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one

C20H19BrNO4+ — CID 2028356

IUPAC(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc(O)c2C[NH+]1CCOCC1
InChIInChI=1S/C20H18BrNO4/c21-14-3-1-2-13(10-14)11-18-19(24)15-4-5-17(23)16(20(15)26-18)12-22-6-8-25-9-7-22/h1-5,10-11,23H,6-9,12H2/p+1/b18-11-
InChIKeyIHAFDMKKRKZHEI-WQRHYEAKSA-O
MW417.28 g/mol
LogP2.19
Rot. Bonds3

About (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one

(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one (PubChem CID 2028356) has the molecular formula C20H19BrNO4+ and a molecular weight of 417.28 g/mol. Its IUPAC name is (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
PubChem CID2028356
Molecular FormulaC20H19BrNO4+
Molecular Weight417.28 g/mol
Exact Mass416.05
IUPAC Name(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc(O)c2C[NH+]1CCOCC1
InChIInChI=1S/C20H18BrNO4/c21-14-3-1-2-13(10-14)11-18-19(24)15-4-5-17(23)16(20(15)26-18)12-22-6-8-25-9-7-22/h1-5,10-11,23H,6-9,12H2/p+1/b18-11-
InChIKeyIHAFDMKKRKZHEI-WQRHYEAKSA-O
XLogP2.19
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one
CID 2028357
(2Z)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 7197940
2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 7005603
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198118
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243334
(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 2034534
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7243262
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
CID 53229822
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7198005
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 941626

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one (CID 2028356) is (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one is O=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc(O)c2C[NH+]1CCOCC1.
What is the InChIKey of (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one?
The InChIKey is IHAFDMKKRKZHEI-WQRHYEAKSA-O. The full InChI is InChI=1S/C20H18BrNO4/c21-14-3-1-2-13(10-14)11-18-19(24)15-4-5-17(23)16(20(15)26-18)12-22-6-8-25-9-7-22/h1-5,10-11,23H,6-9,12H2/p+1/b18-11-.
What are the key properties of (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one?
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one has a molecular weight of 417.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 2028356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).